University of Oulu

RSC Adv., 2021,11, 6825-6830,

Adsorption of CO₂ on the ω-Fe (0001) surface : insights from density functional theory

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Author: Assa Aravindh, S.1; Cao, Wei1; Alatalo, Matti1;
Organizations: 1Nano and Molecular Systems Research Unit, University of Oulu, Finland
2Materials and Mechanical Engineering Research Unit, University of Oulu, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 0.7 MB)
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Language: English
Published: Royal Society of Chemistry, 2021
Publish Date: 2021-03-10


The stabilization of a hexagonal phase known as the ω-phase in steel has recently been identified. The presence of C in steel samples is found to be helping the formation of this otherwise meta stable phase. This indicates that the probability of degradation of the surface is high in steel samples containing the ω-phase, through surface adsorption. Here we calculate the adsorption process of CO₂ on the ω-Fe(0001) surface, for different sites and find that it strongly adsorbs horizontally with a bent configuration. The adsorption is characterized by significant charge transfer from the surface Fe atoms to the CO₂ molecule, and structural modification of the molecule is occurring. The density of states calculations indicate that hybridization and subsequent charge transfer is probable between the d orbitals of Fe and p orbitals of CO₂, resulting in strong chemisorption, that further leads to spontaneous dissociation of the molecule.

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Series: RSC advances
ISSN: 2046-2069
ISSN-E: 2046-2069
ISSN-L: 2046-2069
Volume: 11
Pages: 6825 - 6830
DOI: 10.1039/D0RA09194D
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
Funding: The funding of this research activity is under the auspices of the Genome of Steel (Profile3) by the Academy of Finland through project #311934.
Copyright information: © 2021 The Author(s). Published by the Royal Society of Chemistry. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.